Electron donor-acceptor interactions in ethanol-CO2 mixtures: An ab initio molecular dynamics study of supercritical carbon dioxide

Article Abstract:

The nature of interactions between ethanol and carbon dioxide is characterized using simulations via the Car-Parrinello molecular dynamics method. Optimized geometries and energetics of free-standing ethanol-CO2 clusters exhibit evidence for a relatively more stable electron donor-acceptor (EDA) complex between these two species rather than a hydrogen-bonded configuration.

Science & research, Industrial Gas Manufacturing, Industrial gases, Carbon Dioxide, Research, Molecular dynamics, Mechanical properties, Electron-electron interactions

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Molecular simulations of the pressure, temperature, and chemical potential dependencies of clay swelling

Article Abstract:

A new method that determines clay swelling thermodynamics from computer simulation is discussed and evaluated. Results reveal that the temperature dependence and pressure dependence of clay swelling are directly related to the composite system entropy and volume change, respectively, that accompany swelling.

Simulation methods, Simulation, Entropy (Physics), Entropy (Thermodynamics)

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Room temperature phosphorescence of 1-Bromo-4-(bromoacetyl) naphthalene induced synergetically by beta-Cyclodextrin and Brij30 in the presence of oxygen

Article Abstract:

Strong room temperature phosphorescence (RTP) of 1-bromo-4-(bromoacetyl)naphthalene (BBAN) is induced synergetically by beta-CD and Brij30 without removal of oxygen dissolved in the solution BBAN, and Brij30. Some factors affecting RTP intensity, such as standing time and ethanol are discussed.

Naphthalene, Petrochemical Manufacturing, Chemistry, Physical and theoretical, Physical chemistry, Phosphorescence

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